Predicted electronic properties of cubic Si3N4

摘要

We performed ab initio calculations to predict the electronic and related properties of the newly reported cubic phase of silicon nitride (C-Si3N4). We know of no experimental measurements of the electronic properties, band gap, and bulk modulus of this material. We utilized a local-density-functional potential, the linear combination of atomic orbital formalism, and the Bagayoko-Zhao-Williams procedure. The calculated band gap and bulk modulus are 3.68 eV and 330 GPa. (C) 2001 Elsevier Science B.V. All rights reserved. [References: 13]